#!/usr/bin/env python
#    prop_expgrad
#    ------------
#    Molecule:         N2
#    Wave Function:    BLYP
#    Test Purpose:     Calculate exponent gradient

import os
import sys

sys.path.append(os.path.join(os.path.dirname(__file__), '..'))
from runtest_dalton import Filter, TestRun

test = TestRun(__file__, sys.argv)

f = Filter()

f.add(string = 'Final DFT energy',
      abs_tolerance = 1.0e-8)

f.add(from_string = 'Orbital-exponent gradient for all atoms',
      num_lines = 21,
      abs_tolerance = 1.0e-5)

test.run(['prop_expgrad.dal'], ['N2_intgrl.mol'], f={'out': f})

sys.exit(test.return_code)
